5-chloro-N-[(6-chloro-3-pyridinyl)methyl]-6-ethyl-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrimidin-4-amine

C21H19Cl2F3N4O — CID 123467710

IUPAC5-chloro-N-[(6-chloro-3-pyridinyl)methyl]-6-ethyl-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrimidin-4-amine
SMILESCCc1ncnc(N(CCc2ccc(OC(F)(F)F)cc2)Cc2ccc(Cl)nc2)c1Cl
InChIInChI=1S/C21H19Cl2F3N4O/c1-2-17-19(23)20(29-13-28-17)30(12-15-5-8-18(22)27-11-15)10-9-14-3-6-16(7-4-14)31-21(24,25)26/h3-8,11,13H,2,9-10,12H2,1H3
InChIKeyKDFQFJVRJLFYAZ-UHFFFAOYSA-N
MW471.31 g/mol
LogP5.89
Rot. Bonds8

About 5-chloro-N-[(6-chloro-3-pyridinyl)methyl]-6-ethyl-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrimidin-4-amine

5-chloro-N-[(6-chloro-3-pyridinyl)methyl]-6-ethyl-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrimidin-4-amine (PubChem CID 123467710) has the molecular formula C21H19Cl2F3N4O and a molecular weight of 471.31 g/mol. Its IUPAC name is 5-chloro-N-[(6-chloro-3-pyridinyl)methyl]-6-ethyl-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name5-chloro-N-[(6-chloro-3-pyridinyl)methyl]-6-ethyl-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrimidin-4-amine
PubChem CID123467710
Molecular FormulaC21H19Cl2F3N4O
Molecular Weight471.31 g/mol
Exact Mass470.09
IUPAC Name5-chloro-N-[(6-chloro-3-pyridinyl)methyl]-6-ethyl-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrimidin-4-amine
SMILESCCc1ncnc(N(CCc2ccc(OC(F)(F)F)cc2)Cc2ccc(Cl)nc2)c1Cl
InChIInChI=1S/C21H19Cl2F3N4O/c1-2-17-19(23)20(29-13-28-17)30(12-15-5-8-18(22)27-11-15)10-9-14-3-6-16(7-4-14)31-21(24,25)26/h3-8,11,13H,2,9-10,12H2,1H3
InChIKeyKDFQFJVRJLFYAZ-UHFFFAOYSA-N
XLogP5.89
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.31
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

5-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-6-propyl-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrimidin-4-amine
CID 144699930
5-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-6-ethyl-N-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]pyrimidin-4-amine
CID 144699931
N-(5-chloro-6-ethylpyrimidin-4-yl)-N-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]methanesulfinamide
CID 155471230
3-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]propanal
CID 58970303
2-[4-[2-[(5-ethylpyrimidin-2-yl)-[(4-fluorophenyl)methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid
CID 10238266
2-[2-bromo-4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]ethyl]phenoxy]acetic acid
CID 59643264
1-ethyl-4-[[4-(trifluoromethoxy)phenyl]methoxy]benzene
CID 64765106
N-[(6-chloro-3-pyridinyl)methyl]-N,2-dimethyl-4-[3-(trifluoromethoxy)phenyl]butan-1-amine
CID 87977971
5-[(4-butylphenoxy)methyl]-2-chloropyridine
CID 113322669
2-[benzyl-(6-ethyl-5-fluoropyrimidin-4-yl)amino]ethanol
CID 103879721
2-[4-[2-[(5-ethylpyrimidin-2-yl)-[(4-propan-2-ylphenyl)methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid
CID 59643256
5-chloro-6-(1-fluoroethyl)-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrimidin-4-amine
CID 11079009

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(6-chloro-3-pyridinyl)methyl]-6-ethyl-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrimidin-4-amine?
The IUPAC name of 5-chloro-N-[(6-chloro-3-pyridinyl)methyl]-6-ethyl-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrimidin-4-amine (CID 123467710) is 5-chloro-N-[(6-chloro-3-pyridinyl)methyl]-6-ethyl-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrimidin-4-amine.
What is the SMILES notation for 5-chloro-N-[(6-chloro-3-pyridinyl)methyl]-6-ethyl-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrimidin-4-amine?
The canonical SMILES for 5-chloro-N-[(6-chloro-3-pyridinyl)methyl]-6-ethyl-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrimidin-4-amine is CCc1ncnc(N(CCc2ccc(OC(F)(F)F)cc2)Cc2ccc(Cl)nc2)c1Cl.
What is the InChIKey of 5-chloro-N-[(6-chloro-3-pyridinyl)methyl]-6-ethyl-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrimidin-4-amine?
The InChIKey is KDFQFJVRJLFYAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2F3N4O/c1-2-17-19(23)20(29-13-28-17)30(12-15-5-8-18(22)27-11-15)10-9-14-3-6-16(7-4-14)31-21(24,25)26/h3-8,11,13H,2,9-10,12H2,1H3.
What are the key properties of 5-chloro-N-[(6-chloro-3-pyridinyl)methyl]-6-ethyl-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrimidin-4-amine?
5-chloro-N-[(6-chloro-3-pyridinyl)methyl]-6-ethyl-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrimidin-4-amine has a molecular weight of 471.31 g/mol, XLogP of 5.89, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(6-chloro-3-pyridinyl)methyl]-6-ethyl-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrimidin-4-amine is sourced from PubChem (CID 123467710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).